REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1efi_1_D DATA FIRST_RESID 1 DATA SEQUENCE APQTITELcS EYRNTQIYTI NDKILSYTES MAGKREMVII TFKSGETFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRITYLTET KIDKLcVWNN KTPNSIAAIS DATA SEQUENCE MKN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.591 177.584 0.011 0.000 1.274 1 A CA 0.000 52.045 52.037 0.014 0.000 0.836 1 A CB 0.000 19.011 19.000 0.018 0.000 0.831 2 P HA 0.203 nan 4.420 nan 0.000 0.268 2 P C -0.158 177.147 177.300 0.009 0.000 1.208 2 P CA 0.131 63.238 63.100 0.012 0.000 0.777 2 P CB 0.668 32.381 31.700 0.022 0.000 0.875 3 Q N -0.225 119.577 119.800 0.004 0.000 2.352 3 Q HA 0.094 4.433 4.340 -0.001 0.000 0.212 3 Q C 0.625 176.623 176.000 -0.002 0.000 0.888 3 Q CA 0.623 56.426 55.803 0.001 0.000 0.934 3 Q CB 0.535 29.272 28.738 -0.002 0.000 1.093 3 Q HN 0.741 nan 8.270 nan 0.000 0.523 4 T N -3.702 110.850 114.554 -0.003 0.000 2.816 4 T HA 0.371 4.721 4.350 -0.001 0.000 0.299 4 T C 0.567 175.260 174.700 -0.010 0.000 1.230 4 T CA -0.811 61.284 62.100 -0.009 0.000 1.007 4 T CB 0.969 69.830 68.868 -0.012 0.000 1.289 4 T HN 0.037 nan 8.240 nan 0.000 0.508 5 I N 0.424 120.982 120.570 -0.020 0.000 2.546 5 I HA -0.091 4.079 4.170 -0.001 0.000 0.255 5 I C 2.051 178.151 176.117 -0.029 0.000 1.163 5 I CA 1.378 62.660 61.300 -0.030 0.000 1.457 5 I CB -0.192 37.781 38.000 -0.045 0.000 1.092 5 I HN 0.845 nan 8.210 nan 0.000 0.434 6 T N 0.320 114.858 114.554 -0.026 0.000 2.737 6 T HA -0.234 4.116 4.350 -0.001 0.000 0.265 6 T C 1.714 176.407 174.700 -0.012 0.000 1.038 6 T CA 1.749 63.834 62.100 -0.025 0.000 1.144 6 T CB -0.204 68.649 68.868 -0.025 0.000 0.866 6 T HN 0.482 nan 8.240 nan 0.000 0.434 7 E N 0.644 120.840 120.200 -0.007 0.000 2.077 7 E HA -0.126 4.224 4.350 -0.001 0.000 0.193 7 E C 2.236 178.845 176.600 0.015 0.000 0.989 7 E CA 0.868 57.268 56.400 -0.000 0.000 0.800 7 E CB -0.226 29.473 29.700 -0.001 0.000 0.746 7 E HN 0.426 nan 8.360 nan 0.000 0.452 8 L N 0.290 121.529 121.223 0.026 0.000 2.017 8 L HA -0.184 4.155 4.340 -0.001 0.000 0.208 8 L C 2.638 179.582 176.870 0.124 0.000 1.073 8 L CA 1.502 56.386 54.840 0.074 0.000 0.745 8 L CB -0.392 41.703 42.059 0.060 0.000 0.894 8 L HN 0.368 nan 8.230 nan 0.000 0.432 9 c N -0.409 118.219 118.600 0.047 0.000 2.413 9 c HA -0.166 4.403 4.570 -0.001 0.000 0.277 9 c C 3.350 177.487 174.090 0.078 0.000 1.265 9 c CA 1.337 57.684 56.329 0.030 0.000 1.752 9 c CB -0.913 41.570 42.510 -0.046 0.000 1.998 9 c HN 0.808 nan 8.230 nan 0.000 0.489 10 S N -0.010 115.715 115.700 0.040 0.000 2.507 10 S HA -0.098 4.372 4.470 -0.001 0.000 0.235 10 S C 1.410 176.014 174.600 0.007 0.000 0.988 10 S CA 1.477 59.690 58.200 0.022 0.000 0.944 10 S CB -0.683 62.517 63.200 0.001 0.000 0.762 10 S HN 0.799 nan 8.310 nan 0.000 0.526 11 E N -0.555 119.639 120.200 -0.010 0.000 2.481 11 E HA 0.109 4.459 4.350 -0.001 0.000 0.195 11 E C -0.622 175.761 176.600 -0.362 0.000 1.047 11 E CA 0.222 56.511 56.400 -0.185 0.000 0.867 11 E CB 0.104 29.641 29.700 -0.271 0.000 0.858 11 E HN 0.664 nan 8.360 nan 0.000 0.513 12 Y N 0.020 120.337 120.300 0.027 0.000 2.549 12 Y HA 0.401 4.950 4.550 -0.002 0.000 0.339 12 Y C 0.612 176.564 175.900 0.087 0.000 1.053 12 Y CA -1.072 57.077 58.100 0.082 0.000 1.105 12 Y CB 1.115 39.637 38.460 0.104 0.000 1.258 12 Y HN -0.301 nan 8.280 nan 0.000 0.478 13 R N 0.869 121.545 120.500 0.293 0.000 2.549 13 R HA 0.247 4.587 4.340 -0.001 0.000 0.267 13 R C -0.217 176.254 176.300 0.286 0.000 1.045 13 R CA -0.625 55.603 56.100 0.214 0.000 1.115 13 R CB 0.354 30.751 30.300 0.161 0.000 1.121 13 R HN 0.793 nan 8.270 nan 0.000 0.543 14 N N 0.044 118.869 118.700 0.209 0.000 2.721 14 N HA -0.172 4.567 4.740 -0.001 0.000 0.249 14 N C -0.724 174.937 175.510 0.251 0.000 1.072 14 N CA 1.716 54.904 53.050 0.229 0.000 0.710 14 N CB -1.366 37.273 38.487 0.254 0.000 0.993 14 N HN 0.813 nan 8.380 nan 0.000 0.547 15 T N -2.653 111.985 114.554 0.141 0.000 2.916 15 T HA 0.716 5.065 4.350 -0.001 0.000 0.292 15 T C -0.251 174.464 174.700 0.026 0.000 1.064 15 T CA -0.847 61.267 62.100 0.022 0.000 1.011 15 T CB 3.209 71.989 68.868 -0.147 0.000 1.152 15 T HN 0.318 nan 8.240 nan 0.000 0.510 16 Q N 0.503 120.309 119.800 0.010 0.000 2.527 16 Q HA 0.511 4.850 4.340 -0.001 0.000 0.280 16 Q C -1.787 174.200 176.000 -0.022 0.000 0.977 16 Q CA -1.167 54.627 55.803 -0.015 0.000 0.837 16 Q CB 1.469 30.190 28.738 -0.029 0.000 1.454 16 Q HN 0.577 nan 8.270 nan 0.000 0.387 17 I N 2.023 122.544 120.570 -0.082 0.000 2.472 17 I HA 0.313 4.482 4.170 -0.001 0.000 0.290 17 I C -0.842 175.187 176.117 -0.147 0.000 1.016 17 I CA -0.443 60.812 61.300 -0.075 0.000 1.348 17 I CB 0.555 38.506 38.000 -0.083 0.000 1.417 17 I HN 0.663 nan 8.210 nan 0.000 0.521 18 Y N 3.055 123.305 120.300 -0.083 0.000 2.326 18 Y HA 0.202 4.751 4.550 -0.002 0.000 0.331 18 Y C 0.609 176.439 175.900 -0.116 0.000 0.962 18 Y CA -0.772 57.294 58.100 -0.058 0.000 1.167 18 Y CB 1.674 40.117 38.460 -0.028 0.000 1.148 18 Y HN 0.522 nan 8.280 nan 0.000 0.463 19 T N 2.508 117.061 114.554 -0.001 0.000 2.761 19 T HA 0.313 4.662 4.350 -0.001 0.000 0.296 19 T C 0.836 175.504 174.700 -0.053 0.000 0.934 19 T CA -0.494 61.581 62.100 -0.040 0.000 1.091 19 T CB 0.611 69.451 68.868 -0.047 0.000 0.896 19 T HN 0.470 nan 8.240 nan 0.000 0.515 20 I N 2.370 122.857 120.570 -0.139 0.000 2.900 20 I HA 0.185 4.355 4.170 -0.001 0.000 0.251 20 I C 1.644 177.660 176.117 -0.168 0.000 1.102 20 I CA 0.434 61.574 61.300 -0.266 0.000 1.457 20 I CB -1.631 36.050 38.000 -0.531 0.000 1.285 20 I HN 0.978 nan 8.210 nan 0.000 0.459 21 N N 2.521 121.152 118.700 -0.114 0.000 2.705 21 N HA -0.217 4.522 4.740 -0.001 0.000 0.255 21 N C -0.757 174.738 175.510 -0.025 0.000 1.008 21 N CA 0.542 53.560 53.050 -0.052 0.000 0.742 21 N CB -0.454 38.012 38.487 -0.034 0.000 0.906 21 N HN 0.481 nan 8.380 nan 0.000 0.541 22 D N -0.185 120.208 120.400 -0.012 0.000 2.648 22 D HA 0.238 4.878 4.640 -0.001 0.000 0.244 22 D C -1.057 175.358 176.300 0.191 0.000 1.244 22 D CA -0.544 53.505 54.000 0.081 0.000 0.772 22 D CB 1.133 41.998 40.800 0.108 0.000 1.379 22 D HN 0.336 nan 8.370 nan 0.000 0.428 23 K N 0.978 121.498 120.400 0.200 0.000 2.107 23 K HA 0.530 4.850 4.320 -0.001 0.000 0.251 23 K C 0.239 177.037 176.600 0.330 0.000 1.012 23 K CA -0.680 55.730 56.287 0.206 0.000 0.920 23 K CB 0.927 33.475 32.500 0.079 0.000 1.033 23 K HN 0.349 nan 8.250 nan 0.000 0.478 24 I N 2.481 123.191 120.570 0.233 0.000 2.556 24 I HA -0.106 4.063 4.170 -0.001 0.000 0.284 24 I C 1.214 177.395 176.117 0.107 0.000 1.114 24 I CA -0.314 60.999 61.300 0.021 0.000 1.418 24 I CB 0.744 38.814 38.000 0.117 0.000 1.394 24 I HN 0.658 nan 8.210 nan 0.000 0.552 25 L N 6.150 127.357 121.223 -0.026 0.000 2.049 25 L HA 0.056 4.396 4.340 -0.001 0.000 0.203 25 L C 0.953 177.898 176.870 0.126 0.000 1.074 25 L CA 1.401 56.287 54.840 0.076 0.000 0.749 25 L CB -0.078 42.003 42.059 0.038 0.000 0.907 25 L HN 0.751 nan 8.230 nan 0.000 0.439 26 S N -2.016 113.671 115.700 -0.021 0.000 2.549 26 S HA 0.487 4.956 4.470 -0.001 0.000 0.280 26 S C -1.199 173.263 174.600 -0.230 0.000 1.109 26 S CA -0.596 57.546 58.200 -0.098 0.000 0.905 26 S CB 1.466 64.611 63.200 -0.091 0.000 1.081 26 S HN 0.210 nan 8.310 nan 0.000 0.477 27 Y N 1.155 121.107 120.300 -0.580 0.000 2.361 27 Y HA 0.650 5.201 4.550 0.001 0.000 0.337 27 Y C -1.027 174.666 175.900 -0.346 0.000 0.965 27 Y CA -0.190 57.589 58.100 -0.535 0.000 1.091 27 Y CB 2.068 39.980 38.460 -0.914 0.000 1.182 27 Y HN 0.851 nan 8.280 nan 0.000 0.450 28 T N 6.476 120.571 114.554 -0.765 0.000 2.848 28 T HA 0.330 4.680 4.350 -0.001 0.000 0.285 28 T C -1.508 172.767 174.700 -0.708 0.000 0.995 28 T CA -0.796 60.965 62.100 -0.566 0.000 0.970 28 T CB 1.445 70.127 68.868 -0.311 0.000 0.976 28 T HN 0.696 nan 8.240 nan 0.000 0.441 29 E N 1.711 121.615 120.200 -0.494 0.000 2.256 29 E HA 0.564 4.914 4.350 -0.001 0.000 0.268 29 E C -1.380 175.124 176.600 -0.161 0.000 0.877 29 E CA -0.576 55.622 56.400 -0.336 0.000 0.757 29 E CB 1.608 31.175 29.700 -0.222 0.000 1.183 29 E HN 0.520 nan 8.360 nan 0.000 0.418 30 S N 4.019 119.649 115.700 -0.117 0.000 2.500 30 S HA 0.403 4.873 4.470 -0.001 0.000 0.301 30 S C 0.158 174.731 174.600 -0.045 0.000 1.092 30 S CA -0.671 57.485 58.200 -0.073 0.000 1.030 30 S CB 0.891 64.049 63.200 -0.071 0.000 1.031 30 S HN 0.656 nan 8.310 nan 0.000 0.483 31 M N 3.388 122.970 119.600 -0.031 0.000 2.484 31 M HA 0.581 5.061 4.480 -0.001 0.000 0.307 31 M C 0.336 176.625 176.300 -0.018 0.000 1.149 31 M CA -0.615 54.674 55.300 -0.019 0.000 0.972 31 M CB 0.300 32.893 32.600 -0.011 0.000 1.400 31 M HN 0.463 nan 8.290 nan 0.000 0.508 32 A N 1.603 124.409 122.820 -0.023 0.000 2.425 32 A HA 0.611 4.931 4.320 -0.001 0.000 0.249 32 A C 0.845 178.419 177.584 -0.016 0.000 1.084 32 A CA -0.008 52.017 52.037 -0.019 0.000 0.781 32 A CB -0.151 18.835 19.000 -0.023 0.000 1.019 32 A HN 0.615 nan 8.150 nan 0.000 0.490 33 G N 1.193 109.986 108.800 -0.013 0.000 2.225 33 G HA2 0.361 4.320 3.960 -0.001 0.000 0.245 33 G HA3 0.361 4.320 3.960 -0.001 0.000 0.245 33 G C 0.553 175.446 174.900 -0.011 0.000 1.249 33 G CA 0.255 45.349 45.100 -0.010 0.000 0.919 33 G HN 0.938 nan 8.290 nan 0.000 0.486 34 K N 0.467 120.862 120.400 -0.008 0.000 3.547 34 K HA -0.148 4.172 4.320 -0.001 0.000 0.309 34 K C 0.916 177.510 176.600 -0.010 0.000 1.324 34 K CA 1.317 57.599 56.287 -0.007 0.000 0.988 34 K CB -0.880 31.614 32.500 -0.009 0.000 1.261 34 K HN 0.601 nan 8.250 nan 0.000 0.444 35 R N 1.073 121.565 120.500 -0.014 0.000 2.727 35 R HA 0.138 4.477 4.340 -0.001 0.000 0.410 35 R C -0.685 175.601 176.300 -0.024 0.000 1.101 35 R CA -0.230 55.858 56.100 -0.020 0.000 1.045 35 R CB 0.429 30.714 30.300 -0.026 0.000 1.380 35 R HN 0.148 nan 8.270 nan 0.000 0.587 36 E N 2.376 122.565 120.200 -0.017 0.000 1.791 36 E HA 0.132 4.482 4.350 -0.001 0.000 0.263 36 E C 0.644 177.231 176.600 -0.022 0.000 1.213 36 E CA 0.189 56.578 56.400 -0.020 0.000 0.991 36 E CB 0.180 29.872 29.700 -0.012 0.000 1.068 36 E HN 0.293 nan 8.360 nan 0.000 0.417 37 M N -1.313 118.264 119.600 -0.038 0.000 2.843 37 M HA 0.700 5.180 4.480 -0.001 0.000 0.273 37 M C -1.273 174.978 176.300 -0.083 0.000 1.286 37 M CA -1.248 54.027 55.300 -0.041 0.000 0.807 37 M CB 1.578 34.159 32.600 -0.031 0.000 1.684 37 M HN -0.052 nan 8.290 nan 0.000 0.458 38 V N 1.499 121.362 119.914 -0.085 0.000 2.709 38 V HA 0.639 4.759 4.120 -0.001 0.000 0.308 38 V C -0.990 175.022 176.094 -0.136 0.000 1.062 38 V CA -0.505 61.692 62.300 -0.170 0.000 0.901 38 V CB 2.259 34.017 31.823 -0.109 0.000 1.003 38 V HN 0.717 nan 8.190 nan 0.000 0.425 39 I N 5.865 126.306 120.570 -0.215 0.000 2.465 39 I HA 0.611 4.780 4.170 -0.001 0.000 0.291 39 I C -0.549 175.467 176.117 -0.170 0.000 1.014 39 I CA -0.630 60.587 61.300 -0.139 0.000 1.093 39 I CB 1.922 39.840 38.000 -0.138 0.000 1.267 39 I HN 0.582 nan 8.210 nan 0.000 0.431 40 I N 2.286 122.809 120.570 -0.079 0.000 2.646 40 I HA 0.825 4.994 4.170 -0.001 0.000 0.299 40 I C -0.352 175.660 176.117 -0.174 0.000 1.036 40 I CA -0.365 60.855 61.300 -0.133 0.000 1.074 40 I CB 2.386 40.330 38.000 -0.094 0.000 1.258 40 I HN 0.590 nan 8.210 nan 0.000 0.430 41 T N 0.652 115.021 114.554 -0.309 0.000 2.906 41 T HA 0.739 5.088 4.350 -0.001 0.000 0.295 41 T C -0.979 173.429 174.700 -0.487 0.000 1.075 41 T CA -0.551 61.391 62.100 -0.264 0.000 1.005 41 T CB 1.785 70.575 68.868 -0.130 0.000 1.136 41 T HN 0.471 nan 8.240 nan 0.000 0.498 42 F N 0.725 120.725 119.950 0.083 0.000 2.593 42 F HA 0.530 5.055 4.527 -0.003 0.000 0.320 42 F C 1.687 177.524 175.800 0.062 0.000 1.060 42 F CA -1.420 56.638 58.000 0.097 0.000 0.940 42 F CB 2.207 41.287 39.000 0.133 0.000 1.268 42 F HN 0.802 nan 8.300 nan 0.000 0.475 43 K N -0.348 120.203 120.400 0.252 0.000 2.286 43 K HA -0.172 4.147 4.320 -0.001 0.000 0.203 43 K C 1.464 178.143 176.600 0.132 0.000 1.045 43 K CA 2.111 58.487 56.287 0.149 0.000 0.935 43 K CB -0.362 32.214 32.500 0.128 0.000 0.737 43 K HN 0.684 nan 8.250 nan 0.000 0.460 44 S N -0.257 115.546 115.700 0.172 0.000 2.447 44 S HA 0.033 4.503 4.470 -0.001 0.000 0.233 44 S C 1.569 176.229 174.600 0.100 0.000 1.006 44 S CA 0.843 59.119 58.200 0.126 0.000 0.957 44 S CB -0.418 62.865 63.200 0.138 0.000 0.773 44 S HN 0.700 nan 8.310 nan 0.000 0.507 45 G N 0.351 109.214 108.800 0.105 0.000 2.176 45 G HA2 -0.176 3.784 3.960 -0.001 0.000 0.232 45 G HA3 -0.176 3.784 3.960 -0.001 0.000 0.232 45 G C -0.235 174.668 174.900 0.005 0.000 0.986 45 G CA 0.005 45.132 45.100 0.047 0.000 0.643 45 G HN 0.530 nan 8.290 nan 0.000 0.522 46 E N 0.748 120.970 120.200 0.038 0.000 2.366 46 E HA 0.521 4.870 4.350 -0.001 0.000 0.266 46 E C -0.249 176.204 176.600 -0.245 0.000 1.051 46 E CA 0.346 56.654 56.400 -0.153 0.000 0.884 46 E CB 1.232 30.871 29.700 -0.101 0.000 1.006 46 E HN 0.172 nan 8.360 nan 0.000 0.417 47 T N 2.461 116.659 114.554 -0.593 0.000 2.881 47 T HA 0.579 4.928 4.350 -0.001 0.000 0.290 47 T C -0.868 173.388 174.700 -0.740 0.000 1.000 47 T CA -0.536 61.292 62.100 -0.453 0.000 0.978 47 T CB 0.394 69.111 68.868 -0.251 0.000 0.997 47 T HN 0.207 nan 8.240 nan 0.000 0.443 48 F N 1.476 121.412 119.950 -0.024 0.000 2.603 48 F HA 0.643 5.172 4.527 0.002 0.000 0.317 48 F C 0.084 175.876 175.800 -0.015 0.000 1.066 48 F CA -1.089 56.903 58.000 -0.012 0.000 0.941 48 F CB 2.057 41.073 39.000 0.027 0.000 1.291 48 F HN 0.505 nan 8.300 nan 0.000 0.472 49 Q N -0.093 119.834 119.800 0.212 0.000 2.484 49 Q HA 0.838 5.177 4.340 -0.001 0.000 0.285 49 Q C -2.161 173.918 176.000 0.131 0.000 1.097 49 Q CA -1.122 54.749 55.803 0.113 0.000 0.802 49 Q CB 2.592 31.371 28.738 0.067 0.000 1.444 49 Q HN 0.439 nan 8.270 nan 0.000 0.429 50 V N 1.966 121.930 119.914 0.084 0.000 2.347 50 V HA 0.234 4.353 4.120 -0.001 0.000 0.280 50 V C -0.244 175.894 176.094 0.072 0.000 1.021 50 V CA -0.566 61.788 62.300 0.089 0.000 0.847 50 V CB 1.108 32.964 31.823 0.055 0.000 0.990 50 V HN 0.772 nan 8.190 nan 0.000 0.444 51 E N 2.554 122.820 120.200 0.110 0.000 2.422 51 E HA 0.196 4.546 4.350 -0.001 0.000 0.260 51 E C -0.377 176.271 176.600 0.081 0.000 1.108 51 E CA -0.373 56.090 56.400 0.105 0.000 0.943 51 E CB 1.076 30.872 29.700 0.159 0.000 0.961 51 E HN 0.449 nan 8.360 nan 0.000 0.443 52 V N 3.930 123.886 119.914 0.070 0.000 2.655 52 V HA 0.032 4.152 4.120 -0.001 0.000 0.300 52 V C -2.025 174.136 176.094 0.113 0.000 1.044 52 V CA -1.228 61.102 62.300 0.050 0.000 1.095 52 V CB 0.400 32.242 31.823 0.031 0.000 0.952 52 V HN 0.595 nan 8.190 nan 0.000 0.485 53 P HA 0.266 nan 4.420 nan 0.000 0.264 53 P C 0.194 177.616 177.300 0.202 0.000 1.193 53 P CA 0.672 63.834 63.100 0.104 0.000 0.763 53 P CB 0.520 32.218 31.700 -0.002 0.000 0.810 54 G N 0.594 109.609 108.800 0.358 0.000 2.827 54 G HA2 0.356 4.315 3.960 -0.001 0.000 0.296 54 G HA3 0.356 4.315 3.960 -0.001 0.000 0.296 54 G C 0.845 175.748 174.900 0.004 0.000 1.362 54 G CA -0.092 45.055 45.100 0.079 0.000 0.809 54 G HN 0.327 nan 8.290 nan 0.000 0.522 55 S N -0.470 115.197 115.700 -0.054 0.000 2.442 55 S HA -0.189 4.281 4.470 -0.001 0.000 0.236 55 S C 1.870 176.396 174.600 -0.123 0.000 1.007 55 S CA 2.015 60.177 58.200 -0.063 0.000 0.965 55 S CB -0.204 62.962 63.200 -0.055 0.000 0.773 55 S HN 0.709 nan 8.310 nan 0.000 0.504 56 Q N 1.062 120.708 119.800 -0.258 0.000 2.472 56 Q HA 0.012 4.352 4.340 -0.001 0.000 0.208 56 Q C -0.418 175.351 176.000 -0.384 0.000 0.958 56 Q CA 0.726 56.316 55.803 -0.355 0.000 0.932 56 Q CB -0.765 27.680 28.738 -0.487 0.000 1.007 56 Q HN 0.798 nan 8.270 nan 0.000 0.508 57 H N 1.153 120.174 119.070 -0.081 0.000 2.463 57 H HA 0.480 5.036 4.556 -0.000 0.000 0.332 57 H C 0.294 175.608 175.328 -0.022 0.000 1.127 57 H CA -0.833 55.181 56.048 -0.056 0.000 1.238 57 H CB 1.385 31.119 29.762 -0.046 0.000 1.478 57 H HN 0.233 nan 8.280 nan 0.000 0.499 58 I N -1.100 119.546 120.570 0.125 0.000 2.934 58 I HA 0.224 4.393 4.170 -0.001 0.000 0.315 58 I C 0.483 176.644 176.117 0.073 0.000 0.997 58 I CA -0.820 60.527 61.300 0.079 0.000 1.184 58 I CB 1.073 39.116 38.000 0.071 0.000 1.400 58 I HN 0.472 nan 8.210 nan 0.000 0.549 59 D N 1.704 122.134 120.400 0.051 0.000 2.126 59 D HA -0.215 4.424 4.640 -0.001 0.000 0.190 59 D C 2.308 178.629 176.300 0.036 0.000 1.001 59 D CA 2.340 56.363 54.000 0.038 0.000 0.841 59 D CB -0.293 40.525 40.800 0.030 0.000 0.949 59 D HN 0.802 nan 8.370 nan 0.000 0.446 60 S N 0.249 115.975 115.700 0.043 0.000 2.440 60 S HA -0.194 4.276 4.470 -0.001 0.000 0.238 60 S C 1.783 176.407 174.600 0.039 0.000 1.010 60 S CA 0.856 59.081 58.200 0.041 0.000 0.972 60 S CB -0.388 62.843 63.200 0.051 0.000 0.774 60 S HN 0.343 nan 8.310 nan 0.000 0.501 61 Q N 0.760 120.587 119.800 0.046 0.000 2.378 61 Q HA 0.117 4.456 4.340 -0.001 0.000 0.205 61 Q C 2.005 177.986 176.000 -0.032 0.000 0.954 61 Q CA 0.564 56.382 55.803 0.025 0.000 0.901 61 Q CB -0.099 28.673 28.738 0.056 0.000 0.981 61 Q HN 0.608 nan 8.270 nan 0.000 0.483 62 K N 1.270 121.655 120.400 -0.025 0.000 2.032 62 K HA -0.201 4.119 4.320 -0.001 0.000 0.209 62 K C 2.025 178.604 176.600 -0.035 0.000 1.048 62 K CA 1.714 57.975 56.287 -0.044 0.000 0.927 62 K CB -0.047 32.443 32.500 -0.017 0.000 0.712 62 K HN 0.192 nan 8.250 nan 0.000 0.441 63 K N 0.107 120.499 120.400 -0.013 0.000 2.217 63 K HA 0.047 4.366 4.320 -0.001 0.000 0.202 63 K C 2.128 178.723 176.600 -0.007 0.000 1.051 63 K CA 1.169 57.452 56.287 -0.007 0.000 0.952 63 K CB -0.059 32.443 32.500 0.002 0.000 0.736 63 K HN 0.024 nan 8.250 nan 0.000 0.453 64 A N 2.017 124.833 122.820 -0.006 0.000 1.929 64 A HA -0.001 4.319 4.320 -0.001 0.000 0.216 64 A C 2.154 179.731 177.584 -0.011 0.000 1.176 64 A CA 0.844 52.882 52.037 0.001 0.000 0.628 64 A CB -0.514 18.496 19.000 0.016 0.000 0.816 64 A HN 0.264 nan 8.150 nan 0.000 0.444 65 I N -0.209 120.335 120.570 -0.044 0.000 2.179 65 I HA -0.215 3.954 4.170 -0.001 0.000 0.242 65 I C 2.376 178.476 176.117 -0.029 0.000 1.088 65 I CA 1.249 62.510 61.300 -0.065 0.000 1.357 65 I CB -0.313 37.590 38.000 -0.161 0.000 1.051 65 I HN 0.273 nan 8.210 nan 0.000 0.409 66 E N 0.543 120.728 120.200 -0.025 0.000 2.110 66 E HA -0.239 4.111 4.350 -0.001 0.000 0.193 66 E C 2.120 178.725 176.600 0.008 0.000 0.988 66 E CA 0.965 57.361 56.400 -0.006 0.000 0.804 66 E CB -0.431 29.265 29.700 -0.006 0.000 0.745 66 E HN 0.455 nan 8.360 nan 0.000 0.458 67 R N 0.272 120.776 120.500 0.006 0.000 2.073 67 R HA -0.127 4.212 4.340 -0.001 0.000 0.234 67 R C 2.320 178.632 176.300 0.020 0.000 1.134 67 R CA 1.605 57.712 56.100 0.012 0.000 0.952 67 R CB -0.218 30.088 30.300 0.010 0.000 0.850 67 R HN 0.060 nan 8.270 nan 0.000 0.433 68 M N 1.384 120.997 119.600 0.020 0.000 2.108 68 M HA -0.159 4.320 4.480 -0.001 0.000 0.261 68 M C 1.668 177.999 176.300 0.051 0.000 1.066 68 M CA 1.853 57.171 55.300 0.031 0.000 1.107 68 M CB -0.075 32.544 32.600 0.030 0.000 1.356 68 M HN 0.046 nan 8.290 nan 0.000 0.406 69 K N -0.359 120.072 120.400 0.052 0.000 2.097 69 K HA -0.142 4.178 4.320 -0.001 0.000 0.205 69 K C 1.608 178.264 176.600 0.094 0.000 1.050 69 K CA 1.461 57.799 56.287 0.086 0.000 0.938 69 K CB -0.304 32.236 32.500 0.067 0.000 0.718 69 K HN 0.369 nan 8.250 nan 0.000 0.442 70 D N 0.169 120.602 120.400 0.055 0.000 2.097 70 D HA -0.124 4.515 4.640 -0.001 0.000 0.195 70 D C 1.850 178.167 176.300 0.028 0.000 0.989 70 D CA 1.351 55.372 54.000 0.036 0.000 0.827 70 D CB -0.486 40.327 40.800 0.021 0.000 0.966 70 D HN 0.104 nan 8.370 nan 0.000 0.456 71 T N 1.157 115.731 114.554 0.033 0.000 2.720 71 T HA -0.081 4.268 4.350 -0.001 0.000 0.268 71 T C 2.179 176.905 174.700 0.043 0.000 1.037 71 T CA 0.610 62.728 62.100 0.029 0.000 1.144 71 T CB -0.276 68.609 68.868 0.028 0.000 0.864 71 T HN 0.131 nan 8.240 nan 0.000 0.444 72 L N 0.413 121.682 121.223 0.077 0.000 2.083 72 L HA -0.065 4.274 4.340 -0.001 0.000 0.209 72 L C 2.857 179.757 176.870 0.050 0.000 1.083 72 L CA 1.319 56.230 54.840 0.119 0.000 0.752 72 L CB -0.527 41.648 42.059 0.194 0.000 0.899 72 L HN 0.185 nan 8.230 nan 0.000 0.433 73 R N 0.539 121.008 120.500 -0.051 0.000 2.062 73 R HA -0.202 4.137 4.340 -0.001 0.000 0.231 73 R C 2.338 178.528 176.300 -0.183 0.000 1.136 73 R CA 1.715 57.583 56.100 -0.388 0.000 0.948 73 R CB -0.293 29.828 30.300 -0.299 0.000 0.845 73 R HN 0.171 nan 8.270 nan 0.000 0.430 74 I N 0.978 121.500 120.570 -0.080 0.000 2.361 74 I HA -0.193 3.977 4.170 -0.001 0.000 0.251 74 I C 1.690 177.785 176.117 -0.036 0.000 1.133 74 I CA 1.727 62.995 61.300 -0.052 0.000 1.413 74 I CB -0.253 37.729 38.000 -0.030 0.000 1.073 74 I HN 0.195 nan 8.210 nan 0.000 0.424 75 T N -0.474 114.077 114.554 -0.005 0.000 2.777 75 T HA -0.221 4.129 4.350 -0.001 0.000 0.266 75 T C 1.714 176.418 174.700 0.007 0.000 1.040 75 T CA 1.853 63.961 62.100 0.015 0.000 1.141 75 T CB -0.531 68.371 68.868 0.057 0.000 0.868 75 T HN 0.497 nan 8.240 nan 0.000 0.444 76 Y N 1.871 122.118 120.300 -0.087 0.000 2.114 76 Y HA -0.053 4.496 4.550 -0.002 0.000 0.284 76 Y C 1.970 177.812 175.900 -0.097 0.000 1.143 76 Y CA 1.148 59.192 58.100 -0.094 0.000 1.135 76 Y CB -0.594 37.763 38.460 -0.173 0.000 0.980 76 Y HN 0.103 nan 8.280 nan 0.000 0.499 77 L N -0.165 120.940 121.223 -0.196 0.000 2.127 77 L HA -0.199 4.140 4.340 -0.001 0.000 0.211 77 L C 2.229 178.967 176.870 -0.219 0.000 1.089 77 L CA 1.948 56.653 54.840 -0.225 0.000 0.757 77 L CB -0.896 41.114 42.059 -0.080 0.000 0.899 77 L HN 0.436 nan 8.230 nan 0.000 0.434 78 T N -4.685 109.773 114.554 -0.160 0.000 3.107 78 T HA 0.078 4.427 4.350 -0.001 0.000 0.249 78 T C 0.665 175.290 174.700 -0.124 0.000 1.096 78 T CA -0.139 61.891 62.100 -0.116 0.000 1.012 78 T CB 0.011 68.838 68.868 -0.068 0.000 0.977 78 T HN 0.373 nan 8.240 nan 0.000 0.527 79 E N 0.722 120.812 120.200 -0.185 0.000 2.586 79 E HA -0.149 4.200 4.350 -0.001 0.000 0.259 79 E C -0.711 175.855 176.600 -0.057 0.000 1.107 79 E CA 0.463 56.776 56.400 -0.146 0.000 0.754 79 E CB -2.284 27.336 29.700 -0.132 0.000 1.335 79 E HN 0.524 nan 8.360 nan 0.000 0.411 80 T N 1.293 115.825 114.554 -0.037 0.000 2.888 80 T HA 0.116 4.465 4.350 -0.001 0.000 0.301 80 T C 0.484 175.203 174.700 0.032 0.000 1.001 80 T CA 0.020 62.118 62.100 -0.003 0.000 1.147 80 T CB 0.715 69.583 68.868 0.000 0.000 0.931 80 T HN 0.063 nan 8.240 nan 0.000 0.541 81 K N 3.005 123.424 120.400 0.031 0.000 2.298 81 K HA 0.315 4.634 4.320 -0.001 0.000 0.280 81 K C -0.046 176.583 176.600 0.049 0.000 1.032 81 K CA -0.195 56.122 56.287 0.050 0.000 0.958 81 K CB 0.741 33.258 32.500 0.028 0.000 0.978 81 K HN 0.519 nan 8.250 nan 0.000 0.472 82 I N 2.377 122.990 120.570 0.072 0.000 2.396 82 I HA -0.035 4.134 4.170 -0.001 0.000 0.292 82 I C 1.026 177.122 176.117 -0.034 0.000 0.999 82 I CA -0.067 61.255 61.300 0.036 0.000 1.310 82 I CB 1.451 39.507 38.000 0.093 0.000 1.404 82 I HN 0.731 nan 8.210 nan 0.000 0.496 83 D N 5.059 125.435 120.400 -0.041 0.000 2.165 83 D HA 0.076 4.716 4.640 -0.001 0.000 0.213 83 D C 0.111 176.360 176.300 -0.085 0.000 0.983 83 D CA 1.537 55.504 54.000 -0.054 0.000 0.881 83 D CB 0.506 41.283 40.800 -0.038 0.000 1.028 83 D HN 0.393 nan 8.370 nan 0.000 0.457 84 K N -0.661 119.689 120.400 -0.084 0.000 2.480 84 K HA 0.610 4.929 4.320 -0.001 0.000 0.258 84 K C -1.144 175.382 176.600 -0.124 0.000 0.990 84 K CA -0.773 55.455 56.287 -0.099 0.000 0.857 84 K CB 2.631 35.087 32.500 -0.073 0.000 1.384 84 K HN -0.019 nan 8.250 nan 0.000 0.446 85 L N 0.980 122.114 121.223 -0.148 0.000 2.408 85 L HA 0.448 4.788 4.340 -0.001 0.000 0.268 85 L C -0.985 175.799 176.870 -0.143 0.000 0.986 85 L CA -1.036 53.683 54.840 -0.203 0.000 0.820 85 L CB 2.067 43.867 42.059 -0.431 0.000 1.303 85 L HN 0.698 nan 8.230 nan 0.000 0.411 86 c N 5.018 123.517 118.600 -0.169 0.000 2.273 86 c HA 0.775 5.344 4.570 -0.001 0.000 0.328 86 c C 0.083 174.021 174.090 -0.253 0.000 1.275 86 c CA -0.419 55.799 56.329 -0.185 0.000 1.704 86 c CB 0.014 42.386 42.510 -0.230 0.000 2.326 86 c HN 0.593 nan 8.230 nan 0.000 0.517 87 V N 4.588 124.411 119.914 -0.151 0.000 2.914 87 V HA 0.696 4.816 4.120 -0.001 0.000 0.314 87 V C -0.804 175.249 176.094 -0.068 0.000 1.084 87 V CA -0.884 61.362 62.300 -0.091 0.000 0.963 87 V CB 1.702 33.615 31.823 0.151 0.000 1.025 87 V HN 0.911 nan 8.190 nan 0.000 0.432 88 W N 3.487 124.839 121.300 0.087 0.000 2.322 88 W HA 0.337 4.997 4.660 -0.000 0.000 0.307 88 W C 0.489 177.075 176.519 0.112 0.000 1.220 88 W CA -0.092 57.301 57.345 0.080 0.000 1.210 88 W CB 1.360 30.848 29.460 0.046 0.000 1.223 88 W HN 1.019 nan 8.180 nan 0.000 0.511 89 N N 1.247 120.133 118.700 0.311 0.000 2.276 89 N HA -0.133 4.606 4.740 -0.001 0.000 0.212 89 N C 0.251 175.870 175.510 0.181 0.000 1.127 89 N CA 0.019 53.212 53.050 0.238 0.000 0.834 89 N CB -0.457 38.157 38.487 0.212 0.000 1.014 89 N HN 0.238 nan 8.380 nan 0.000 0.491 90 N N 0.027 118.839 118.700 0.187 0.000 2.279 90 N HA 0.081 4.820 4.740 -0.001 0.000 0.226 90 N C -0.571 174.984 175.510 0.076 0.000 1.126 90 N CA -0.064 53.053 53.050 0.111 0.000 0.846 90 N CB 0.394 38.933 38.487 0.087 0.000 1.050 90 N HN -0.016 nan 8.380 nan 0.000 0.502 91 K N -0.267 120.193 120.400 0.101 0.000 2.482 91 K HA 0.480 4.799 4.320 -0.001 0.000 0.257 91 K C -1.010 175.629 176.600 0.066 0.000 0.969 91 K CA -0.380 55.947 56.287 0.067 0.000 0.842 91 K CB 1.957 34.504 32.500 0.077 0.000 1.359 91 K HN -0.078 nan 8.250 nan 0.000 0.441 92 T N 3.161 117.736 114.554 0.034 0.000 2.847 92 T HA 0.404 4.754 4.350 -0.001 0.000 0.291 92 T C -2.297 172.403 174.700 0.000 0.000 0.998 92 T CA -1.219 60.888 62.100 0.011 0.000 0.967 92 T CB 1.620 70.488 68.868 -0.001 0.000 0.954 92 T HN 0.335 nan 8.240 nan 0.000 0.441 93 P HA 0.211 nan 4.420 nan 0.000 0.274 93 P C -0.118 177.204 177.300 0.036 0.000 1.256 93 P CA -0.622 62.456 63.100 -0.036 0.000 0.795 93 P CB 0.587 32.240 31.700 -0.079 0.000 1.038 94 N N -0.441 118.278 118.700 0.032 0.000 2.356 94 N HA 0.042 4.782 4.740 -0.001 0.000 0.252 94 N C 0.160 175.845 175.510 0.293 0.000 1.241 94 N CA 0.298 53.463 53.050 0.191 0.000 0.861 94 N CB 0.181 38.814 38.487 0.244 0.000 1.075 94 N HN 0.301 nan 8.380 nan 0.000 0.461 95 S N 2.841 118.731 115.700 0.317 0.000 2.452 95 S HA 0.297 4.766 4.470 -0.001 0.000 0.284 95 S C 0.035 174.849 174.600 0.357 0.000 1.171 95 S CA -0.838 57.575 58.200 0.354 0.000 1.064 95 S CB 0.219 63.660 63.200 0.401 0.000 0.967 95 S HN 0.316 nan 8.310 nan 0.000 0.484 96 I N 4.930 125.642 120.570 0.236 0.000 2.587 96 I HA 0.126 4.295 4.170 -0.001 0.000 0.284 96 I C 1.193 177.340 176.117 0.051 0.000 1.134 96 I CA -0.142 61.201 61.300 0.072 0.000 1.410 96 I CB 0.868 38.890 38.000 0.037 0.000 1.392 96 I HN 0.846 nan 8.210 nan 0.000 0.545 97 A N 5.473 128.119 122.820 -0.289 0.000 1.993 97 A HA 0.705 5.025 4.320 -0.001 0.000 0.207 97 A C 0.841 178.251 177.584 -0.290 0.000 1.224 97 A CA 0.767 52.463 52.037 -0.569 0.000 0.749 97 A CB 0.286 18.444 19.000 -1.404 0.000 0.884 97 A HN 0.753 nan 8.150 nan 0.000 0.467 98 A N -1.195 121.482 122.820 -0.238 0.000 2.610 98 A HA 0.720 5.039 4.320 -0.001 0.000 0.291 98 A C -1.330 176.183 177.584 -0.118 0.000 1.086 98 A CA -0.249 51.701 52.037 -0.145 0.000 0.677 98 A CB 0.708 19.622 19.000 -0.142 0.000 1.278 98 A HN 0.702 nan 8.150 nan 0.000 0.414 99 I N 0.492 121.016 120.570 -0.076 0.000 2.802 99 I HA 0.701 4.871 4.170 -0.001 0.000 0.298 99 I C -0.591 175.499 176.117 -0.046 0.000 1.176 99 I CA -0.287 60.975 61.300 -0.064 0.000 1.025 99 I CB 2.334 40.315 38.000 -0.032 0.000 1.243 99 I HN 1.005 nan 8.210 nan 0.000 0.424 100 S N 7.424 123.097 115.700 -0.045 0.000 2.549 100 S HA 0.834 5.303 4.470 -0.001 0.000 0.280 100 S C -0.837 173.749 174.600 -0.025 0.000 1.109 100 S CA -0.825 57.355 58.200 -0.033 0.000 0.905 100 S CB 1.962 65.140 63.200 -0.037 0.000 1.081 100 S HN 0.697 nan 8.310 nan 0.000 0.477 101 M N 0.930 120.521 119.600 -0.015 0.000 2.371 101 M HA 0.681 5.161 4.480 -0.001 0.000 0.287 101 M C -1.756 174.538 176.300 -0.009 0.000 1.149 101 M CA -0.854 54.440 55.300 -0.009 0.000 0.929 101 M CB 2.159 34.760 32.600 0.002 0.000 1.683 101 M HN 0.750 nan 8.290 nan 0.000 0.470 102 K N 1.301 121.695 120.400 -0.009 0.000 2.316 102 K HA 0.648 4.968 4.320 -0.001 0.000 0.251 102 K C -1.605 174.992 176.600 -0.007 0.000 0.934 102 K CA -0.641 55.640 56.287 -0.009 0.000 0.802 102 K CB 2.688 35.181 32.500 -0.012 0.000 1.171 102 K HN 0.840 nan 8.250 nan 0.000 0.426 103 N N 0.000 118.696 118.700 -0.006 0.000 1.763 103 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 103 N CA 0.000 53.047 53.050 -0.005 0.000 0.885 103 N CB 0.000 38.484 38.487 -0.005 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667